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CHEMDIV-ZINC02926072

 MMsINC code: MMs00892390
Type: Neutral
Formula: C22H18ClN3O2
SMILES:   Clc1ccccc1CNC(=O)c1cc2ncn(c2cc1)-c1ccccc1OC
InChI:   InChI=1/C22H18ClN3O2/c1-28-21-9-5-4-8-20(21)26-14-25-18-12-15(10-11-19(18)26)22(27)24-13-16-6-2-3-7-17(16)23/h2-12,14H,13H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=98.2286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.858 g/mol  logS: -6.22115  SlogP: 4.8839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823707  Sterimol/B1: 2.30183  Sterimol/B2: 2.3541  Sterimol/B3: 6.44552
  Sterimol/B4: 7.49569  Sterimol/L: 16.8688 
 
 Surface and Volume Properties
  Accessible surface: 655.056  Positive charged surface: 373.978  Negative charged surface: 281.078  Volume: 365.25
  Hydrophobic surface: 581.821  Hydrophilic surface: 73.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.